Structure of PDB 3log Chain B Binding Site BS01

Receptor Information
>3log Chain B (length=450) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSELSVATGAVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYE
CDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRL
LLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIR
LFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIA
AGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGY
SPELVTAVRADGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEHA
ISVRSSLEEITDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSDR
MAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGLD
AALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVAR
Ligand information
Ligand IDCO3
InChIInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
InChIKeyBVKZGUZCCUSVTD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)([O-])[O-]
ACDLabs 10.04
CACTVS 3.341		[O-]C([O-])=O
FormulaC O3
NameCARBONATE ION
ChEMBL
DrugBankDB14531
ZINC
PDB chain3log Chain B Residue 452 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3log Inhibition studies of Mycobacterium tuberculosis salicylate synthase (MbtI).
Resolution1.73 Å
Binding residue
(original residue number in PDB)		G270 T271 E297 E434
Binding residue
(residue number reindexed from 1)		G271 T272 E298 E435
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K205 E252 A269 E297 H334 T361 Y385 R405 G421 E434 K438
Catalytic site (residue number reindexed from 1) K206 E253 A270 E298 H335 T362 Y386 R406 G422 E435 K439
Enzyme Commision number 4.2.99.21: isochorismate lyase.
5.4.4.2: isochorismate synthase.
5.4.99.5: chorismate mutase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004106 chorismate mutase activity
GO:0008909 isochorismate synthase activity
GO:0016829 lyase activity
GO:0016833 oxo-acid-lyase activity
GO:0016853 isomerase activity
GO:0043904 isochorismate pyruvate lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0009058 biosynthetic process
GO:0009697 salicylic acid biosynthetic process
GO:0010106 cellular response to iron ion starvation
GO:0019540 catechol-containing siderophore biosynthetic process
GO:0052572 response to host immune response
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3log, PDBe:3log, PDBj:3log
PDBsum3log
PubMed20512795
UniProtP9WFX1|MBTI_MYCTU Salicylate synthase (Gene Name=mbtI)

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